compound 2 [PMID: 22560567]   Click here for help

GtoPdb Ligand ID: 8115

Compound class: Synthetic organic
Comment: Compound 2 was originally reported as a PIM1 kinase inhibitor, and was used as a scaffold for the design of CDC7 inhibitors described in [3].
PubChem CID 6747541 represents an alternative tautomer of this chemical structure.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 65.98
Molecular weight 278.11
XLogP 4.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1C)c1nc(=O)[nH]c(c1)c1ccccc1
Isomeric SMILES Oc1ccc(cc1C)c1nc(=O)[nH]c(c1)c1ccccc1
InChI InChI=1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)
InChI Key MHPMAOLCNNEBOA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-hydroxy-3-methylphenyl)-6-phenyl-1,2-dihydropyrimidin-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL501724
GtoPdb PubChem SID 249565795
PubChem CID 6747541
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